[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-[(1R,2R,6S)-6-(2,4-dihydroxyphenyl)-2-[2-(3,5-dihydroxyphenyl)-6-hydroxy-1-benzofuran-5-yl]-4-methylcyclohex-3-en-1-yl]methanone
PubChem CID: 11331217
Connections displayed (default: 10).
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| Topological Polar Surface Area | 172.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-[(1R,2R,6S)-6-(2,4-dihydroxyphenyl)-2-[2-(3,5-dihydroxyphenyl)-6-hydroxy-1-benzofuran-5-yl]-4-methylcyclohex-3-en-1-yl]methanone |
| Prediction Hob | 0.0 |
| Xlogp | 7.9 |
| Molecular Formula | C39H36O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LCUOWFQWOBWETC-UGNDHHRCSA-N |
| Fcsp3 | 0.2051282051282051 |
| Logs | -2.608 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.587 |
| Compound Name | [2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-[(1R,2R,6S)-6-(2,4-dihydroxyphenyl)-2-[2-(3,5-dihydroxyphenyl)-6-hydroxy-1-benzofuran-5-yl]-4-methylcyclohex-3-en-1-yl]methanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 648.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 648.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 648.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.793239600000001 |
| Inchi | InChI=1S/C39H36O9/c1-19(2)4-6-27-32(43)9-8-28(38(27)46)39(47)37-30(26-7-5-23(40)17-33(26)44)10-20(3)11-31(37)29-14-22-15-35(48-36(22)18-34(29)45)21-12-24(41)16-25(42)13-21/h4-5,7-9,11-18,30-31,37,40-46H,6,10H2,1-3H3/t30-,31+,37-/m1/s1 |
| Smiles | CC1=C[C@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=C5C(=C4)C=C(O5)C6=CC(=CC(=C6)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morus Macroura (Plant) Rel Props:Source_db:cmaup_ingredients